/5H2O/5H2O-solo/water CONF11_orca

Title:	/5H2O/5H2O-solo/water CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495411
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF11_orca
O	1.903601	-1.222074	0.213462
H	1.843336	-0.263849	-0.016887
H	2.479881	-1.254437	0.982332
H	-1.636706	-0.864583	0.314930
O	-0.546417	-1.955811	1.033667
H	0.360405	-1.686069	0.746757
O	1.732713	1.384234	-0.428612
H	2.129578	1.442133	-1.303528
H	-0.572295	-1.765807	1.976087
H	0.778216	1.591685	-0.571925
O	-2.269319	-0.231188	-0.101942
H	-2.522291	-0.648924	-0.931353
O	-0.866480	1.950289	-0.816957
H	-1.086045	2.613470	-0.155044
H	-1.380559	1.150333	-0.551747

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.987364
O1	H3	0.961409
H4	O11	0.987507
O5	H6	0.988638
O5	H9	0.961731
O7	H10	0.987238
O7	H8	0.962461
O11	H12	0.962508
O13	H15	0.987190
O13	H14	0.962365

Solvation input


CPCM Dielectric	-0.04645502Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42701981	Eh
Nuclear Repulsion	206.55167168	Eh
Electronic Energy	-587.97869149	Eh
One Electron Energy	-937.07820339	Eh
Two Electron Energy	349.09951190	Eh
Potential Energy	-760.50948289	Eh
Kinetic Energy	379.08246307	Eh
Virial Ratio	2.00618482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40396	0.00981	0.41378
y	0.38543	0.00863	0.39405
z	0.57465	0.01036	0.58501
μ [Debye]			2.07856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42701981	Eh
Dispersion correction	-0.00401027	Eh
Final Single Point Energy	-381.39509792	Eh
CPCM Dielectric	-0.04645502	Eh
Nuclear Repulsion	206.55167168	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF11_orca
O	1.905930	-1.224089	0.212576
H	1.843925	-0.266185	-0.018255
H	2.474745	-1.253139	0.987785
H	-1.636638	-0.864903	0.314492
O	-0.545100	-1.955349	1.033017
H	0.360483	-1.686996	0.743723
O	1.732112	1.381860	-0.429337
H	2.128865	1.443513	-1.303536
H	-0.569142	-1.761079	1.974850
H	0.777994	1.591411	-0.572201
O	-2.268976	-0.231447	-0.102194
H	-2.521955	-0.649289	-0.931044
O	-0.866667	1.950674	-0.815743
H	-1.085753	2.612996	-0.153470
H	-1.382206	1.151427	-0.551419

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.987273
O1	H3	0.961948
H4	O11	0.987292
O5	H6	0.987818
O5	H9	0.961961
O7	H10	0.987250
O7	H8	0.961997
O11	H12	0.962072
O13	H15	0.987139
O13	H14	0.961912

Solvation input


CPCM Dielectric	-0.04648327Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42705760	Eh
Nuclear Repulsion	206.56784651	Eh
Electronic Energy	-587.99490411	Eh
One Electron Energy	-937.10679561	Eh
Two Electron Energy	349.11189149	Eh
Potential Energy	-760.51399610	Eh
Kinetic Energy	379.08693850	Eh
Virial Ratio	2.00617304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39597	0.00871	0.40468
y	0.39492	0.00857	0.40349
z	0.57790	0.01038	0.58828
μ [Debye]			2.08465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.4270576	Eh
Dispersion correction	-0.00401107	Eh
Final Single Point Energy	-381.39513781	Eh
CPCM Dielectric	-0.04648327	Eh
Nuclear Repulsion	206.56784651	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF11_orca
O	1.908531	-1.225591	0.212554
H	1.847265	-0.267801	-0.018711
H	2.471997	-1.253020	0.991991
H	-1.636037	-0.864012	0.312806
O	-0.544344	-1.954269	1.032380
H	0.360433	-1.687433	0.741279
O	1.731011	1.380581	-0.429763
H	2.126562	1.443247	-1.304252
H	-0.566785	-1.755553	1.973407
H	0.776412	1.588483	-0.571849
O	-2.269771	-0.231419	-0.102672
H	-2.521973	-0.648983	-0.931720
O	-0.867769	1.951642	-0.814828
H	-1.086233	2.612189	-0.150785
H	-1.381679	1.151346	-0.550591

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.987218
O1	H3	0.962169
H4	O11	0.987124
O5	H6	0.987199
O5	H9	0.962041
O7	H10	0.987254
O7	H8	0.961831
O11	H12	0.961918
O13	H15	0.987116
O13	H14	0.961770

Solvation input


CPCM Dielectric	-0.04657170Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42705507	Eh
Nuclear Repulsion	206.56166440	Eh
Electronic Energy	-587.98871947	Eh
One Electron Energy	-937.08537573	Eh
Two Electron Energy	349.09665625	Eh
Potential Energy	-760.51445383	Eh
Kinetic Energy	379.08739876	Eh
Virial Ratio	2.00617181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39507	0.00778	0.40285
y	0.39668	0.00839	0.40507
z	0.57952	0.01052	0.59004
μ [Debye]			2.08755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42705507	Eh
Dispersion correction	-0.00401207	Eh
Final Single Point Energy	-381.39514051	Eh
CPCM Dielectric	-0.0465717	Eh
Nuclear Repulsion	206.5616644	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF11_orca
O	1.908531	-1.225591	0.212554
H	1.847265	-0.267801	-0.018711
H	2.471997	-1.253020	0.991991
H	-1.636037	-0.864012	0.312806
O	-0.544344	-1.954269	1.032380
H	0.360433	-1.687433	0.741279
O	1.731011	1.380581	-0.429763
H	2.126562	1.443247	-1.304252
H	-0.566785	-1.755553	1.973407
H	0.776412	1.588483	-0.571849
O	-2.269771	-0.231419	-0.102672
H	-2.521973	-0.648983	-0.931720
O	-0.867769	1.951642	-0.814828
H	-1.086233	2.612189	-0.150785
H	-1.381679	1.151346	-0.550591

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.987218
O1	H3	0.962169
H4	O11	0.987124
O5	H6	0.987199
O5	H9	0.962041
O7	H10	0.987254
O7	H8	0.961831
O11	H12	0.961918
O13	H15	0.987116
O13	H14	0.961770

Solvation input


CPCM Dielectric	-0.04655605Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-381.42705562	Eh
Nuclear Repulsion	206.56166440	Eh
Electronic Energy	-587.98872003	Eh
One Electron Energy	-937.08563945	Eh
Two Electron Energy	349.09691942	Eh
Potential Energy	-760.51462587	Eh
Kinetic Energy	379.08757024	Eh
Virial Ratio	2.00617136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39507	0.00755	0.40263
y	0.39668	0.00822	0.40490
z	0.57952	0.01025	0.58977
μ [Debye]			2.08657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42705562	Eh
Dispersion correction	-0.00401207	Eh
Final Single Point Energy	-381.39514106	Eh
CPCM Dielectric	-0.04655605	Eh
Nuclear Repulsion	206.5616644	Eh

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